ChemSpider 2D Image | Ethyl 2-amino-5-[(2,4-dimethoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate | C17H20N2O5S

Ethyl 2-amino-5-[(2,4-dimethoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate

  • Molecular FormulaC17H20N2O5S
  • Average mass364.416 Da
  • Monoisotopic mass364.109283 Da
  • ChemSpider ID959262

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Amino-5-[(2,4-diméthoxyphényl)carbamoyl]-4-méthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Thiophenecarboxylic acid, 2-amino-5-[[(2,4-dimethoxyphenyl)amino]carbonyl]-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-5-[(2,4-dimethoxyphenyl)carbamoyl]-4-methyl-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-2-amino-5-[(2,4-dimethoxyphenyl)carbamoyl]-4-methyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-AMINO-5-(2,4-DIMETHOXY-PHENYLCARBAMOYL)-4-METHYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
2-Amino-5-(2,4-dimethoxy-phenylcarbamoyl)-4-methyl-thiophene-3-carboxylicacidethylester
ethyl 2-amino-5-[(2,4-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
ethyl 2-amino-5-[N-(2,4-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
ethyl 2-amino-5-{[(2,4-dimethoxyphenyl)amino]carbonyl}-4-methyl-3-thiophenecarboxylate
ethyl 2-amino-5-{[(2,4-dimethoxyphenyl)amino]carbonyl}-4-methylthiophene-3-carboxylate

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2437/0103287 [DBID]
BAS 01856108 [DBID]
ZINC00867636 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.4±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.35
ACD/KOC (pH 5.5): 1428.00
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.37
ACD/KOC (pH 7.4): 1428.11
Polar Surface Area: 128 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 278.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.77E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  85.6
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6152 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.506E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -15.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0431
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1538  (months      )
   Biowin4 (Primary Survey Model) :   3.7337  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4479
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3525
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 17.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  9.31E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.4569 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.5
      Log Koc:  2.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.898 (BCF = 7.904)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+014  hours   (6.009E+012 days)
    Half-Life from Model Lake : 1.573E+015  hours   (6.555E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.17e-008       1.26         1000       
   Water     21.5            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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